[3-(2-Chloro-phenyl)-propyl]-[(2R,3R)-2-(2,2-diphenyl-ethyl)-1-aza-bicyclo[2.2.2]oct-3-yl]-amine

ID: ALA346626

Chembl Id: CHEMBL346626

PubChem CID: 15037921

Max Phase: Preclinical

Molecular Formula: C29H33ClN2

Molecular Weight: 445.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccccc1CCCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C29H33ClN2/c30-26-16-8-7-10-22(26)15-9-19-31-28-25-17-20-32(21-18-25)29(28)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,10-14,16,25,27-29,31H,9,15,17-21H2/t28-,29-/m1/s1

Standard InChI Key:  RGXKBMFDOAFNBV-FQLXRVMXSA-N

Alternative Forms

1. Parent:

   

   ALA346626

   [3-(2-Chloro-phenyl)-propyl]-[(2R,3R)-2-(2,2-diphenyl-ethyl)-1-aza-bicyclo[2.2.2]oct-3-yl]-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.05

Molecular Weight (Monoisotopic): 444.2332

AlogP: 6.16

#Rotatable Bonds: 8

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.41

CX LogP: 6.82

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.02

References

1. Howson W, Hodgson J, Richardson R, Walton L, Guard S, Watling K.  (1992)  An SAR study for the non-peptide substance P receptor (NK1) antagonist, CP-96,345.,  2  (6): [10.1016/S0960-894X(01)81197-5]

Source

Source(1):

• Scientific Literature